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# Project Tracker Status Priority Subject Assignee Updated Target version
2643 GROMACS Feature New Low mdp options and/or docs for anisotropic aspects of implementations 09/12/2018 02:23 PM
2644 GROMACS Task New Normal Replace compute_globals Mark Abraham 09/24/2018 05:51 PM GROMACS - future
2645 GROMACS Bug New Normal Security 09/28/2018 01:16 PM
2649 GROMACS Bug New Normal Virial calculation necessary for correct energy calculation on GPU 12/17/2018 02:32 PM GROMACS - future
2650 GROMACS Task New Normal revise OpenCL stack recommendations 12/31/2018 11:19 AM GROMACS - future
2657 GROMACS Bug New Normal Biphasic tutorial 09/28/2018 10:02 AM
2658 GROMACS Task New Normal Secondary structure assignment via DSSP as native gromacs code Christian Blau 10/09/2018 04:51 PM GROMACS - future
2660 GROMACS Task New Low rework OpenCL nbnxn kernel constants Szilárd Páll 10/30/2018 12:10 PM GROMACS - 2020
2667 GROMACS Feature New Normal Suggested steps for calculating entropy in solution and binding David van der Spoel 10/30/2018 02:06 PM GROMACS - 2020
2670 GROMACS Task New Low remove old/backward compatibility OpenCL support from releng 10/04/2018 06:06 PM
2671 GROMACS Task New Normal replace constants like M_PI 10/05/2018 08:58 AM GROMACS - 2020
2672 GROMACS Task New Normal check & document execution width requirements in OpenCL 12/31/2018 11:20 AM GROMACS - future
2674 GROMACS Task Accepted Normal Improve domain decomposition for bilayer systems 12/07/2018 04:03 PM GROMACS - future
2675 GROMACS Task In Progress Normal bonded CUDA offload task 10/29/2019 03:11 PM GROMACS - 2020
2682 GROMACS Task New Normal Add MSAN configuration 10/09/2018 06:28 PM
2686 GROMACS Task New Normal add tests for gpu bonded interactions 11/29/2018 10:44 AM GROMACS - 2020
2693 GROMACS Bug New Normal Several memory leaks in mdrun 12/18/2018 04:22 AM GROMACS - future
2695 GROMACS Task New Low bonded GPU module timing 01/21/2019 01:19 PM GROMACS - 2020
2696 GROMACS Task In Progress Normal ensure PME queue is flushed Szilárd Páll 12/31/2018 11:21 AM GROMACS - future
2697 GROMACS Task New Normal improve FFT library flavor/version reporting 12/10/2018 01:49 PM GROMACS - 2020
2698 GROMACS Task New Normal gmxapi documentation integration 03/02/2019 01:31 AM
2699 GROMACS Task New Normal Test POWER9 12/04/2019 03:29 PM GROMACS - 2021-infrastructure-stable
2702 GROMACS Bug Accepted Normal PME gather reduction race in OpenCL (and CUDA) 03/28/2019 03:14 PM
2706 GROMACS Task Accepted Normal Rework classic QM/MM interface 12/02/2019 01:45 PM GROMACS - 2021-infrastructure-stable
2707 GROMACS Bug New Normal Installed OpenCL files include clh file from gpu_utils directory 10/30/2018 04:02 AM
2710 GROMACS Feature New Normal Separate dvdl for each molecule (of couple-moltype) when running FEP 10/26/2018 10:24 AM GROMACS - 2020
2713 GROMACS Feature New Normal Constant offset for external electric fields 10/28/2018 12:57 AM
2715 GROMACS Feature New Normal Avoid requesting the user to recompile gromacs for Intel OpenCL support 10/31/2018 12:16 PM GROMACS - 2020
2722 GROMACS Bug New Normal gmxapi may over-manage RPATH Mark Abraham 12/04/2019 11:32 AM GROMACS - 2020-rc1
2723 GROMACS Task New Normal Update mdrun-performance.rst to clearly express the nature of task Joe Jordan 10/21/2019 04:13 PM GROMACS - 2020
2727 GROMACS Task In Progress Low Move non-analysis functions out of gmxana 01/20/2019 07:48 PM GROMACS - 2020
2728 GROMACS Bug New Normal Fix NB kernel picking 11/02/2018 03:51 PM GROMACS - 2020
2730 GROMACS Task New Normal Add tests for gmx_genion Joe Jordan 11/02/2018 06:42 PM GROMACS - 2020
2733 GROMACS Bug Blocked, need info Normal MdrunUtilityMpiUnitTests timesout on i686 and armv7hl with OpenMPI 2.1.5 Paul Bauer 11/08/2018 04:27 PM
2734 GROMACS Bug In Progress Normal regressiontests/kernel core dumps on ppc64le Paul Bauer 06/15/2019 04:12 PM GROMACS - future
2735 GROMACS Task New Normal Allow gmx_genrestr to write correct position restraints for molecules after the first molecule Joe Jordan 11/09/2018 12:19 PM GROMACS - 2020
2737 GROMACS Bug Accepted Low AMD OpenCl failes release build in complex tests Szilárd Páll 12/05/2019 01:49 PM GROMACS - 2020-rc1
2739 GROMACS Feature New Normal Parallel continuous tempering and enhanced sampling feature 11/13/2018 11:36 PM
2740 GROMACS Bug New Normal mdrun reports incorrect error with -bonded gpu without gpu Mark Abraham 11/07/2018 01:59 PM
2754 GROMACS Bug New Normal Simulated Tempering seems to be broken Michael Shirts 02/05/2019 03:58 PM
2755 GROMACS Feature New Low md5 sums and sha256, sha512 hashes Benson Muite 02/19/2019 11:00 PM
2756 GROMACS Task In Progress Normal gmxapi integration testing 12/03/2019 06:20 PM GROMACS - 2020-rc1
2758 GROMACS Task New Low Modernize genconf 11/15/2018 07:38 AM GROMACS - future
2761 GROMACS Feature New Low lincs-order 4 is too conservative for some force fields 11/16/2018 09:55 AM
2762 GROMACS Bug Blocked, need info Normal incorrect results with Ubuntu 18.04 / glibc 2.27 (?) and >20 threads 07/01/2019 11:26 PM
2763 GROMACS Bug New Normal GMXAPI layout / grouping in development docs "modules" page 12/14/2018 12:49 PM GROMACS - future
2764 GROMACS Task New Normal gmxapi version updates for post release-2019 Eric Irrgang 11/21/2018 12:53 PM
2766 GROMACS Task In Progress Normal Improve hardware option selection Kevin Boyd 12/20/2018 06:40 PM GROMACS - 2020
2767 GROMACS Bug Fix uploaded Normal grompp warns about md + FEP even for fully coupled states Berk Hess 12/06/2019 02:43 PM GROMACS - 2019.5
2770 GROMACS Task New Normal change branch maintenance policy 11/29/2018 02:51 PM GROMACS - 2020
2771 GROMACS Task New Normal Size independent Hessian for normal mode analysis 12/08/2018 08:06 PM GROMACS - 2020
2773 GROMACS Task New Normal improve GPU error handling and make such handling uniform across modules 11/21/2018 10:28 AM GROMACS - 2020
2774 GROMACS Feature New Normal Refactor shell code into its own integrator David van der Spoel 03/29/2019 05:20 PM GROMACS - 2020
2785 GROMACS Bug New Normal Inconsistent and erroneous behaviour of trjconv when writing a partial TNG 11/30/2018 02:36 PM
2787 GROMACS Task New Normal allow passing flags to allocateDeviceBuffer 12/03/2018 01:54 PM
2788 GROMACS Bug New Normal PME will not run on AMD GPU with NVidia GPU present 01/03/2019 02:24 PM
2791 GROMACS Feature In Progress Normal Implement a module for lambda-dynamics simulations (lambda_site module) Thomas Ullmann 03/01/2019 01:36 AM GROMACS - future
2792 GROMACS Task New High Improvement of PME gather and spread CUDA kernels 10/30/2019 01:29 PM
2795 GROMACS Task New Normal Incorporate regressiontests into core gromacs 12/02/2019 01:44 PM GROMACS - 2021-infrastructure-stable
2796 GROMACS Task New Low clarify what mdrun -cpt means 01/03/2019 02:09 PM
2798 GROMACS Bug New Normal Default mpi rank number fails when there are 16 cores and 3 gpus Berk Hess 12/11/2018 10:11 PM GROMACS - 2020
2806 GROMACS Feature New Normal SIMD algorithms for ARM SVE // nobnonded cluster and otheres 12/12/2018 05:52 PM GROMACS - 2020
2816 GROMACS Feature New High GPU offload / optimization for update&constraits, buffer ops and multi-gpu communication Alan Gray 12/02/2019 02:43 PM GROMACS - 2021-infrastructure-stable
2817 GROMACS Feature In Progress High GPU X/F buffer ops 12/02/2019 12:09 PM GROMACS - 2020-rc1
2818 GROMACS Task In Progress Normal bonded GPU kernel fusion Magnus Lundborg 07/03/2019 09:01 PM
2822 GROMACS Task Accepted Normal Make nbnxn a module Berk Hess 01/03/2019 03:07 PM GROMACS - 2020
2828 GROMACS Bug Feedback wanted Normal Installation issue on Power 9 system with SIMD support 01/18/2019 11:54 AM
2832 GROMACS Bug New Low PaddedVector move operations broken Mark Abraham 02/12/2019 03:22 PM GROMACS - 2020
2833 GROMACS Task New Normal Update topology datastructures Paul Bauer 12/02/2019 01:43 PM GROMACS - 2021-infrastructure-stable
2834 GROMACS Task New Normal C++ matrix classes Christian Blau 01/23/2019 12:19 PM GROMACS - 2020
2835 GROMACS Task New Normal Matrix class constraint to upper or lower triangle 02/07/2019 02:44 PM
2839 GROMACS Task New Normal make module and file naming consistent 04/09/2019 04:27 PM GROMACS - 2020
2840 GROMACS Feature New Normal Test that functionality does not compile that is not supposed to. 01/25/2019 02:35 PM GROMACS - future
2846 GROMACS Feature New Low Set rpath in FindLibStdCpp.cmake 02/02/2019 08:09 AM
2848 GROMACS Bug New Normal gmx make_ndx ignores last residue in case only CA's are present in GRO file 01/30/2019 06:16 AM
2850 GROMACS Task In Progress Normal assess Raptor Talos for testing Szilárd Páll 02/12/2019 01:14 PM
2851 Support Platforms Task New Normal uninstall redmine checklist plugin 01/30/2019 03:33 PM
2852 GROMACS Bug New Low the in-tree regressiontest download can get out of sync with code 01/30/2019 03:58 PM
2853 GROMACS Bug New Normal EwaldUnitTests segfault on armv7hl with gcc-9.0.1 Paul Bauer 02/04/2019 05:34 PM
2854 GROMACS Bug New Normal OnlineHelpUnitTests segfaults on s390x with gcc-9.0.1 Paul Bauer 02/04/2019 11:17 AM
2855 GROMACS Task New Normal Allow compiling GROMACS without C compiler 01/31/2019 08:44 PM
2857 GROMACS Task New Normal Clarify recommended function specifies (constexpr, noexcept, pure) 02/04/2019 04:48 AM
2859 GROMACS Task Fix uploaded Normal Change ArrayRef iterator type from pointer to std::iterator 02/08/2019 11:00 PM
2860 GROMACS Feature New Normal Option for outputting min/max coordinates in gmx traj 02/08/2019 12:35 AM
2862 GROMACS Bug In Progress Normal Division by zero in restrained dihedrals 04/01/2019 11:53 AM GROMACS - 2020
2863 GROMACS Task New Normal improve PBC handling 03/11/2019 04:28 PM
2864 GROMACS Task New Normal Building incompatibilties Benson Muite 02/19/2019 02:00 PM
2866 GROMACS Feature New Normal Alternative non-bonded potentials David van der Spoel 03/05/2019 03:50 PM GROMACS - future
2869 GROMACS Bug New Normal GPU detection error only issued as a note to the log 03/05/2019 04:09 PM
2870 GROMACS Bug New Normal GPU detection error message missing from the output 03/05/2019 03:55 PM
2872 GROMACS Bug New Normal gmx solvate and genion topology update 02/27/2019 10:18 AM
2873 GROMACS Bug New Normal Simple way to get last frame from trajectory 02/28/2019 11:14 PM
2874 GROMACS Task New Normal Refactor Gromacs (cluster) neighborlist into separate module Erik Lindahl 02/28/2019 11:36 AM
2875 GROMACS Task Accepted Normal SIMD version of the free-energy kernel Berk Hess 12/02/2019 01:44 PM GROMACS - 2021-infrastructure-stable
2876 GROMACS Bug New Normal 2019.1 make check fails on AVX and AVX2 (Intel 2018u3) Erik Lindahl 03/08/2019 10:32 AM
2877 GROMACS Task New Normal use gmx::Options more Mark Abraham 04/02/2019 06:14 PM GROMACS - 2020
2882 GROMACS Task New Normal evaluate different storage layouts for GPU coordinates/changes/forces Szilárd Páll 03/07/2019 06:21 PM
2883 GROMACS Bug New Normal essentialdynamics fail with Intel MPI 03/08/2019 03:10 AM
2885 GROMACS Feature New Normal CUDA version of LINCS Artem Zhmurov 12/02/2019 11:32 AM GROMACS - 2021-infrastructure-stable
2886 GROMACS Feature New Normal CUDA version of SETTLE Artem Zhmurov 12/02/2019 11:33 AM GROMACS - 2021-infrastructure-stable
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